(2S)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 206682
• Molecular Formular: C29H26ClN3O3
• Molecular Mass: 499.98804
• Monoisotopic Mass: 499.16626939
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC(c1ccccc1)O)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: OC(c1ccccc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3
• InChI: InChI=1S/C29H26ClN3O3/c1-29-27-26(20-12-6-8-14-23(20)31-27)21(19-11-5-7-13-22(19)30)15-33(29)25(35)17-32(28(29)36)16-24(34)18-9-3-2-4-10-18/h2-14,21,24,31,34H,15-17H2,1H3/t21?,24?,29-/m0/s1
• InChIKey: CBWIUZCIPNAEMF-QGWLYYQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164262592
• PubChem CID: 16401660

CALCULATED PROPERTIES

• Acid pKa: 14.029007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8615923
• LogD (pH = 7.4): 3.861592
• Log P: 3.8615923
• Molar Refractivity: 138.6917 cm^3
• Polarizability: 54.722103 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds